mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
30 lines
503 B
Fortran
30 lines
503 B
Fortran
use bitmasks
|
|
BEGIN_SHELL [ /usr/bin/env python2 ]
|
|
from generate_h_apply import *
|
|
|
|
s = H_apply("FCI")
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
#s.set_selection_pt2("qdpt")
|
|
print s
|
|
|
|
s = H_apply("FCI_PT2")
|
|
s.set_perturbation("epstein_nesbet_2x2")
|
|
#s.set_perturbation("qdpt")
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
s = H_apply("FCI_no_selection")
|
|
s.set_selection_pt2("dummy")
|
|
print s
|
|
|
|
s = H_apply("FCI_mono")
|
|
s.set_selection_pt2("epstein_nesbet_2x2")
|
|
s.unset_double_excitations()
|
|
s.unset_openmp()
|
|
print s
|
|
|
|
|
|
|
|
END_SHELL
|
|
|